2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 384066
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C(=O)NCC2CN(CC2)C(C)C)c2c(CC1)cccc2
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)C(=O)N1CCc2c1cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)20-9-7-14(12-20)11-19-17(22)18(23)21-10-8-15-5-3-4-6-16(15)21/h3-6,13-14H,7-12H2,1-2H3,(H,19,22)
• InChIKey: MLXUBUWUBMOZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-oxoacetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.872611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0631728
• LogD (pH = 7.4): -0.87338704
• Log P: 1.3490163
• 摩尔折射率: 90.597 cm^3
• 极化性: 34.89624 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4